(benzylsulfamoyl)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 737613
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: S(=O)(=O)(N(Cc1nc(no1)c1ccncc1)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H17N5O3S/c1-21(25(22,23)18-11-13-5-3-2-4-6-13)12-15-19-16(20-24-15)14-7-9-17-10-8-14/h2-10,18H,11-12H2,1H3
• InChIKey: XLANWXVNCDHMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (benzylsulfamoyl)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N'-benzyl-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.7004385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4030502
• LogD (pH = 7.4): 1.4033959
• Log P: 1.4036014
• 摩尔折射率: 103.9542 cm^3
• 极化性: 36.797558 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.14
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5